{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(2-methoxyphenyl)ethyl]amine

• ChemBase ID: 429231
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(nc2n(c1CNCCc1c(OC)cccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccccc1CCNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H32N4O2/c1-19-12-16-29-21(18-26-13-11-20-9-5-6-10-22(20)31-2)24(27-23(29)17-19)25(30)28-14-7-3-4-8-15-28/h5-6,9-10,12,16-17,26H,3-4,7-8,11,13-15,18H2,1-2H3
• InChIKey: FCHZTFGFTWDEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(2-methoxyphenyl)ethyl]amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(2-methoxyphenyl)ethyl]amine
• Synonyms: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(2-methoxyphenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6621296
• LogD (pH = 7.4): 2.2635562
• Log P: 3.5855613
• Molar Refractivity: 125.1767 cm^3
• Polarizability: 47.296642 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -5.27
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6